This is an addendum to the Manganese Carbonyl experiment (linked below). In this part of the experiment, students carry out high level quantum mechanical calculations of reactants, intermediates, and products in order to determine which of two possible structures is correct.
I have made this a required characterization method for my students who choose to do this experiment in my course. As the theory required to get the "right" answer is high, I provide optimized input files and simply have the students calculate the energies, vibrations, and MOs. This addendum is very strongly appealing for budding computational chemists, and is a good way for me to recruit joint thesis students to work on modeling inorganic systems for my research. It is very helpful to have a computational chemist available to help with running the jobs the first time you do this, but it is not particularly taxing for the software.
several hours for the computations, several more for analysis and writeup. This is done out of class.